Information card for entry 7159039

Structure parameters

• Formula: C13 H11 F2 N O3 S
• Calculated formula: C13 H11 F2 N O3 S
• Title of publication: A Cu-BOX catalysed enantioselective Mukaiyama-aldol reaction with difluorinated silyl enol ethers and acylpyridine N-oxides
• Authors of publication: Sanz-Marco, Amparo; Esperilla, Daniel; Montesinos-Magraner, Marc; Vila, Carlos; Muñoz, M. Carmen; Pedro, José R.; Blay, Gonzalo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 345 - 350
• a: 8.1283 ± 0.0004 Å
• b: 10.6899 ± 0.0006 Å
• c: 15.0823 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1310.51 ± 0.12 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No